Compound Detail
CHEMBL5426204
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COc1cc(-c2cnc(Nc3cc(N4CCN(CCO)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
Basic Information
| ChEMBL ID | CHEMBL5426204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZCVMDQKOWCQAG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
3.34
ALogP
10
HBA
2
HBD
107.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.19
EC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK2 CHEMBL5699 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| Serine/threonine-protein kinase SIK3 CHEMBL6149 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Serine/threonine-protein kinase SIK1 CHEMBL6082 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.58 | 6.58 | 265.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK2 | IC50 | = | 0.64 | nM | 9.19 | Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
| Serine/threonine-protein kinase SIK3 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
| Serine/threonine-protein kinase SIK1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
| Unchecked | IC50 | = | 56.0 | nM | 7.25 | Reduction in LPS-stimulated TNFalpha production in human CD14+ monocytes isolate... | 37467565 |
| Unchecked | EC50 | = | 265.0 | nM | 6.58 | Induction of IL-10 expression in human CD14+ monocytes isolated from PBMC measur... | 37467565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37467565 | 10.1016/j.bmc.2023.117414 | Unchecked | 3 |
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK2 | 1 |
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK1 | 1 |
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK3 | 1 |
Data from ChEMBL 36 via Core Engine